GENERAL INFO

Title: 000122446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 1 O 4 P 1 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1882.33484365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5271 5.9092 -1.1671 7.5349

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5736 -135.5367 -123.7841 -9.0347 -12.2131 -1.9917

JOB |

Energies

Energy Value Units
SCF Done: -1882.33481101 Eh
Zero-point correction 0.253001 Eh
Thermal correction to Energy 0.275013 Eh
Thermal correction to Enthalpy 0.275957 Eh
Thermal correction to Gibbs Free Energy 0.198696 Eh
Sum of electronic and zero-point Energies -1882.081810 Eh
Sum of electronic and thermal Energies -1882.059798 Eh
Sum of electronic and thermal Enthalpies -1882.058854 Eh
Sum of electronic and thermal Free Energies -1882.136115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6156 3.6276 3.4759 7.5350

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6119 -139.7438 -123.6783 14.7170 -3.6222 -4.6883

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